3-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}-2,2-dimethylpropanoic acid dihydrochloride

• ChemBase ID: 246580
• Molecular Formular: C11H19Cl2N3O2
• Molecular Mass: 296.19346
• Monoisotopic Mass: 295.08543222
• SMILES: c12n(ccn1)CCN(CC(C(=O)O)(C)C)C2.Cl.Cl
• Canonical SMILES: OC(=O)C(CN1CCn2c(C1)ncc2)(C)C.Cl.Cl
• InChI: InChI=1S/C11H17N3O2.2ClH/c1-11(2,10(15)16)8-13-5-6-14-4-3-12-9(14)7-13;;/h3-4H,5-8H2,1-2H3,(H,15,16);2*1H
• InChIKey: YRCMDIZCBFABHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}-2,2-dimethylpropanoic acid dihydrochloride
• IUPAC Traditional name: 3-{5H,6H,8H-imidazo[1,2-a]pyrazin-7-yl}-2,2-dimethylpropanoic acid dihydrochloride
• Synonyms: 3-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}-2,2-dimethylpropanoic acid dihydrochloride

Database IDs

• PubChem SID: 164302490
• PubChem CID: 71758028

CALCULATED PROPERTIES

• Acid pKa: 3.175423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5069896
• LogD (pH = 7.4): -1.8844944
• Log P: -1.5266404
• Molar Refractivity: 59.6697 cm^3
• Polarizability: 23.12696 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -1.967

Product Information

• Purity: 95%